Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization propiconazole_RR CONF4 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622215/Gau-6016.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622215/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF4/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7304 1.7281 1.3954 1.4282 1.3988 1.4192 1.3364 1.4404 1.3347 1.3062 1.3102 1.3469 1.5323 1.5288 1.5364 1.5169 1.094 1.0964 1.0885 1.5244 1.0932 1.0949 1.0873 1.09 1.3923 1.3919 1.5204 1.0944 1.0937 1.3867 1.3838 1.081 1.0914 1.0903 1.0912 1.3833 1.081 1.3829 1.0807 1.0781 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.4788 105.8218 121.4413 109.6582 128.0894 102.3409 101.9743 105.2419 108.3559 112.812 108.7019 110.4848 111.0096 103.2986 112.132 107.082 113.7035 110.8674 109.4552 103.8174 110.9429 108.5513 111.6343 113.4155 108.4032 111.727 109.1954 109.7507 109.3466 109.8317 106.8638 111.3709 107.9063 109.5212 110.5143 109.4227 108.0325 123.4292 119.2864 117.1451 112.3542 110.1277 109.2494 109.1462 109.6571 106.1134 121.8722 116.2322 121.8822 122.283 119.6502 118.0665 111.2908 111.3841 111.2748 107.5674 107.5471 107.5789 118.9506 120.3123 120.7351 118.7146 120.1857 121.0996 110.5177 123.1524 126.3133 119.1531 119.8351 121.011 115.4954 121.4354 123.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 30.5089 146.6486 -90.0286 -11.4095 111.4151 -128.5096 -37.9034 -153.8055 84.1536 29.7929 -90.2503 150.7373 171.4063 0.9318 -94.7937 26.6668 144.035 73.7858 -164.7537 -47.3855 -1.26 -179.8591 -170.9257 10.4751 -0.3396 179.1134 0.963 179.5075 -0.3804 -179.8235 171.1318 51.2023 -67.6394 -74.9928 165.0777 46.236 46.7286 -73.2009 167.9573 -46.0861 138.3312 -163.5756 20.8417 75.7511 -99.8316 -11.2093 108.3636 -128.8255 -132.9828 -13.4099 109.401 103.192 -137.235 -14.4242 174.6245 53.5371 -63.2951 -68.647 170.2656 53.4334 55.9409 -65.1465 178.0214 179.3653 57.4669 -58.7057 -59.6352 178.4665 62.2938 57.3313 -64.567 179.2603 1.556 -177.0604 177.2266 -1.3899 176.8073 -2.9716 0.9496 -178.8292 58.3698 178.4018 -61.5626 -179.1753 -59.1433 60.8924 -63.3271 56.7049 176.7405 -177.799 1.683 0.8912 -179.6268 -0.0189 -179.9965 179.7633 -0.2143 179.7674 0.1019 0.2876 -179.3779 179.8107 -0.5261 -0.2119 179.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2216.2448242218 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.86D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.71D-07 NBFU= 599 Berny optimization. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00439 0.00458 0.00533 0.00698 0.00781 0.01054 0.01496 0.01816 0.01980 0.02201 0.02259 0.02269 0.02287 0.02304 0.02308 0.02311 0.02585 0.02653 0.02674 0.03162 0.03647 0.03678 0.03950 0.04503 0.04761 0.04907 0.04936 0.04991 0.05463 0.05568 0.05576 0.05619 0.05697 0.06557 0.07862 0.08293 0.08327 0.08661 0.09316 0.10905 0.11184 0.11866 0.12183 0.12211 0.12676 0.14804 0.15575 0.15796 0.15981 0.15999 0.16000 0.16001 0.16003 0.16015 0.16072 0.19395 0.20033 0.21091 0.21804 0.22071 0.22306 0.22479 0.23292 0.24150 0.24570 0.24917 0.24990 0.26511 0.27153 0.28620 0.29285 0.29968 0.30393 0.30685 0.32263 0.33267 0.34093 0.34272 0.34312 0.34339 0.34423 0.34481 0.34660 0.34738 0.34798 0.34881 0.34989 0.35244 0.35585 0.35845 0.35917 0.36086 0.36184 0.36237 0.38431 0.39857 0.41189 0.41585 0.43666 0.44803 0.45631 0.48014 0.48494 0.49176 0.50381 0.52367 0.53469 0.56518 0.60572 0.63007 -3.78043193e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33561 3.32955 2.67260 2.75280 2.67739 2.72334 2.57679 2.74785 2.54091 2.49521 2.50667 2.57580 2.90390 2.91007 2.91423 2.87587 2.06373 2.06733 2.05623 2.89574 2.06909 2.07082 2.05375 2.05810 2.64502 2.64219 2.89067 2.07133 2.07172 2.63158 2.62648 2.04389 2.06895 2.06710 2.06892 2.62389 2.04359 2.62353 2.04457 2.03678 2.03853 1.88900 1.84758 2.12486 1.91042 2.23621 1.79112 1.79210 1.83217 1.87996 1.96919 1.88643 1.93413 1.95585 1.80355 1.93675 1.85075 1.99661 1.93958 1.92772 1.81796 1.92049 1.87886 1.94529 1.98205 1.91540 1.96349 1.89130 1.89874 1.91255 1.92267 1.87261 1.95109 1.88671 1.90796 1.92048 1.88658 1.91086 2.16254 2.07479 2.04451 1.95856 1.91512 1.90469 1.90953 1.91517 1.85805 2.13331 2.02078 2.12875 2.13498 2.07077 2.07744 1.93700 1.94340 1.93644 1.88241 1.87984 1.88220 2.07018 2.10247 2.11050 2.06703 2.10552 2.11063 1.92654 2.14295 2.21361 2.07527 2.08738 2.12052 2.00441 2.12498 2.15377 0.54155 2.54884 -1.56645 -0.21268 1.93505 -2.25431 -0.66229 -2.66507 1.46868 0.51528 -1.57172 2.62470 3.00622 0.01592 -1.68374 0.43254 2.51134 1.27622 -2.89068 -0.81189 -0.01928 3.13483 -2.99722 0.15689 -0.00787 3.12663 0.01338 -3.14136 -0.00315 -3.13752 3.06635 0.96973 -1.11619 -1.24577 2.94080 0.85488 0.89042 -1.20619 2.99107 -0.83743 2.36157 -2.88620 0.31280 1.28817 -1.79601 -0.18367 1.88644 -2.22259 -2.29121 -0.22109 1.95306 1.79433 -2.41873 -0.24458 3.06468 0.94737 -1.08323 -1.18649 2.97939 0.94879 1.01733 -1.09997 -3.13058 -3.13361 1.02277 -1.00695 -1.02848 3.12790 1.09818 1.02787 -1.09894 -3.12865 -0.00351 -3.11577 3.08160 -0.03067 3.11325 -0.02802 0.02520 -3.11607 1.04059 3.13782 -1.04877 -3.11260 -1.01537 1.08122 -1.08009 1.01715 3.11374 -3.09879 0.03307 0.01526 -3.13607 -0.00441 3.13785 3.13686 -0.00406 3.14124 0.00703 0.00943 -3.12478 3.13672 -0.01231 -0.00555 3.12861 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 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-0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 -0.00004 0.00008 -0.00005 0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00007 0.00005 0.00010 0.00008 0.00004 -0.00002 0.00010 -0.00002 -0.00002 -0.00000 0.00011 0.00015 -0.00018 -0.00029 -0.00025 -0.00022 -0.00034 -0.00030 -0.00013 -0.00009 -0.00009 -0.00005 -0.00011 -0.00004 0.00006 0.00001 0.00004 -0.00004 -0.00023 -0.00012 -0.00013 -0.00018 -0.00007 -0.00008 -0.00027 -0.00016 -0.00017 0.00010 0.00014 0.00004 0.00008 0.00014 0.00019 -0.00002 -0.00002 -0.00001 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00006 -0.00005 0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 3.33555 3.32948 2.67260 2.75278 2.67736 2.72328 2.57676 2.74784 2.54088 2.49520 2.50666 2.57577 2.90384 2.91009 2.91424 2.87588 2.06373 2.06732 2.05623 2.89574 2.06908 2.07080 2.05374 2.05810 2.64502 2.64217 2.89066 2.07132 2.07171 2.63155 2.62647 2.04388 2.06894 2.06709 2.06891 2.62387 2.04359 2.62351 2.04457 2.03677 2.03853 1.88898 1.84757 2.12486 1.91040 2.23622 1.79114 1.79210 1.83221 1.88001 1.96923 1.88640 1.93411 1.95578 1.80354 1.93679 1.85073 1.99664 1.93956 1.92770 1.81797 1.92047 1.87884 1.94529 1.98207 1.91540 1.96351 1.89131 1.89872 1.91255 1.92266 1.87261 1.95104 1.88667 1.90804 1.92044 1.88662 1.91087 2.16257 2.07477 2.04450 1.95859 1.91512 1.90468 1.90952 1.91516 1.85805 2.13335 2.02075 2.12875 2.13498 2.07078 2.07743 1.93699 1.94343 1.93644 1.88241 1.87984 1.88220 2.07019 2.10247 2.11048 2.06704 2.10552 2.11062 1.92655 2.14294 2.21361 2.07527 2.08738 2.12051 2.00440 2.12499 2.15378 0.54150 2.54879 -1.56652 -0.21264 1.93515 -2.25423 -0.66225 -2.66509 1.46878 0.51527 -1.57174 2.62469 3.00633 0.01606 -1.68392 0.43226 2.51109 1.27599 -2.89102 -0.81219 -0.01941 3.13474 -2.99731 0.15684 -0.00799 3.12658 0.01345 -3.14134 -0.00312 -3.13756 3.06612 0.96962 -1.11632 -1.24594 2.94074 0.85480 0.89015 -1.20635 2.99089 -0.83733 2.36171 -2.88616 0.31289 1.28832 -1.79583 -0.18369 1.88642 -2.22260 -2.29129 -0.22118 1.95299 1.79428 -2.41880 -0.24463 3.06464 0.94731 -1.08328 -1.18648 2.97938 0.94879 1.01732 -1.10001 -3.13060 -3.13364 1.02273 -1.00697 -1.02849 3.12789 1.09818 1.02785 -1.09896 -3.12867 -0.00346 -3.11575 3.08160 -0.03070 3.11324 -0.02805 0.02522 -3.11606 1.04060 3.13784 -1.04875 -3.11259 -1.01535 1.08125 -1.08008 1.01716 3.11376 -3.09880 0.03307 0.01527 -3.13604 -0.00443 3.13783 3.13685 -0.00407 3.14123 0.00703 0.00941 -3.12480 3.13672 -0.01231 -0.00554 3.12861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001638 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.873062e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7651 1.7619 1.4143 1.4567 1.4168 1.4411 1.3636 1.4541 1.3446 1.3204 1.3265 1.3631 1.5367 1.5399 1.5421 1.5218 1.0921 1.094 1.0881 1.5324 1.0949 1.0958 1.0868 1.0891 1.3997 1.3982 1.5297 1.0961 1.0963 1.3926 1.3899 1.0816 1.0948 1.0939 1.0948 1.3885 1.0814 1.3883 1.0819 1.0778 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.2315 105.8583 121.7456 109.4591 128.1252 102.6238 102.6796 104.9758 107.7137 112.8263 108.0846 110.8175 112.0619 103.3356 110.9677 106.0404 114.3976 111.1296 110.4503 104.1614 110.0357 107.6506 111.4569 113.5634 109.7441 112.4995 108.3632 108.7898 109.5813 110.1608 107.2929 111.7892 108.1004 109.3183 110.0355 108.0929 109.4842 123.9045 118.8765 117.1419 112.2175 109.7285 109.1308 109.4081 109.7309 106.4586 122.2299 115.7823 121.9681 122.3252 118.6461 119.0286 110.9816 111.3488 110.95 107.8541 107.707 107.8421 118.6126 120.4626 120.9225 118.4323 120.6375 120.9302 110.3826 122.7823 126.8307 118.9041 119.5978 121.4967 114.8442 121.7524 123.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.8743 -179.6837 -0.2529 179.7858 179.7286 -0.2328 179.9796 0.4027 0.5403 -179.0367 179.7206 -0.7053 -0.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0499683765 PCM SMD-Coulomb. 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4.044428 2.530995 3.953275 3.294038 4.289334 3.478967 1.398186 5.305218 2.387385 0.000000 6.194671 7.752861 4.994917 5.824166 8.242448 8.888483 9.722116 5.798321 3.900918 4.558126 2.541788 7.237381 5.735755 1.529676 5.891037 6.117115 0.000000 2.682019 2.719786 4.383036 4.862824 4.669859 4.254082 5.751879 3.876067 5.062681 5.206885 4.810247 4.549891 2.441788 6.053772 1.392571 2.775784 6.370676 0.000000 4.543046 2.729114 4.808938 4.129501 4.386642 4.233127 4.718808 3.832435 5.108404 4.524048 5.131095 4.684741 2.442320 6.056521 2.780989 1.389871 6.589226 2.422720 0.000000 5.537149 6.995568 4.521556 3.126523 1.344590 2.211070 1.326474 3.229137 5.302730 4.550529 6.463001 2.517240 3.668775 7.555080 4.695174 3.648129 8.790361 5.532281 4.658632 0.000000 3.983131 1.761920 5.093462 4.991798 4.939147 4.524953 5.528927 4.337339 5.554439 5.328802 5.334465 5.104667 2.798801 6.377805 2.391469 2.386749 6.689382 1.388502 1.388311 5.499068 0.000000 5.415168 6.100344 5.564724 4.662561 2.095188 1.320410 1.363052 4.264139 6.567501 6.010606 7.447517 3.491372 4.036676 8.695096 4.553392 3.944632 9.719124 4.984401 4.421546 2.100280 4.912748 0.000000 4.878078 8.293997 2.047883 2.976244 5.317855 6.366153 7.069831 3.087212 1.092081 2.187474 2.161022 4.066815 4.158559 2.779843 4.867314 4.978294 4.201363 6.085487 6.177546 5.841412 6.633284 7.274474 0.000000 5.125521 6.279008 3.022012 2.086607 4.800570 5.661475 5.845083 2.787467 2.193005 1.093983 2.610310 4.227146 2.963175 3.016505 4.059142 2.878599 4.196561 4.848085 3.901506 4.937589 4.760412 6.177558 3.014425 0.000000 5.975190 7.942114 3.173269 2.052261 4.982497 6.137706 6.088878 3.169790 2.214456 1.088111 3.276711 4.259839 4.060592 3.470964 5.249887 4.208358 4.939599 6.282218 5.430260 4.964333 6.336208 6.655162 2.383616 1.784670 0.000000 3.854262 7.172237 2.642440 4.309212 6.193403 6.829729 8.036106 3.788884 2.136525 3.493108 1.094915 4.978376 4.040747 2.161382 4.068498 4.980407 2.775011 4.984551 5.767243 7.011280 5.745611 7.872139 2.493451 3.658762 4.179853 0.000000 3.764117 5.734196 2.710271 3.580433 5.579255 6.125206 7.106400 3.219956 2.142698 2.767671 1.095829 4.674946 2.968041 2.169438 3.188898 3.548994 2.784009 3.889168 4.198910 6.237358 4.323884 6.983362 3.055732 2.450623 3.660210 1.764369 0.000000 2.853087 6.833737 2.602721 3.326925 2.068210 2.555917 4.238937 2.164911 4.011486 4.350137 4.950274 1.086799 2.868356 6.387735 3.133798 4.011698 7.460109 4.382469 5.054321 3.343213 5.186693 3.801075 4.462780 4.949596 5.100077 4.983113 4.890011 0.000000 4.347746 7.855043 2.641195 2.532467 2.085268 3.276701 4.006154 2.141729 3.673017 3.670570 5.009070 1.089099 3.471158 6.209018 4.296887 4.322604 7.525051 5.593843 5.611280 2.769919 6.129461 4.154593 3.869750 4.511521 4.092773 5.262374 5.179532 1.776756 0.000000 6.168140 7.606516 4.142815 4.229393 7.004493 7.853411 8.271115 4.661394 2.775551 2.820415 2.164144 6.125013 4.865183 1.096101 5.523364 5.031675 2.157695 6.210836 5.776323 7.293649 6.305985 8.523733 3.107338 2.460268 2.964479 3.067089 2.521205 6.632902 6.279006 0.000000 6.207304 8.727486 4.083626 4.847103 7.484400 8.395143 9.064047 5.054333 2.759313 3.523861 2.156646 6.341911 5.567711 1.096305 6.057015 6.109964 2.161968 6.933428 6.984440 7.947871 7.338582 9.246654 2.549116 3.655272 3.579033 2.503093 3.067835 6.683846 6.330963 1.756199 0.000000 4.911404 4.864401 3.865622 2.342108 3.353607 3.851209 3.734112 2.690351 3.996377 2.956330 4.561733 3.594342 2.138850 5.396034 3.368276 1.081579 6.363042 3.857324 2.135522 3.270805 3.365743 4.005112 4.925782 2.565719 3.669750 5.390066 3.981686 4.364122 4.236207 4.942756 6.119206 0.000000 6.033260 8.095760 5.129742 6.335442 8.554975 9.148568 10.195265 6.106221 4.215256 5.164029 2.801125 7.449001 6.074249 2.176682 6.030315 6.649853 1.094843 6.531196 7.120867 9.238508 7.045801 10.085288 4.416686 4.944019 5.608065 2.586658 3.137950 7.523233 7.736850 3.074412 2.523506 7.010007 0.000000 7.283403 8.579792 5.926287 6.571885 9.144049 9.845236 10.541449 6.706419 4.712869 5.217566 3.496778 8.158044 6.692395 2.180531 6.929337 6.961720 1.093860 7.375044 7.411949 9.600997 7.591822 10.623609 4.883937 4.826754 5.416069 3.779023 3.790519 8.444788 8.379287 2.499953 2.505614 7.104843 1.769059 0.000000 5.989228 6.862060 5.172762 5.868138 8.130232 8.645605 9.487058 5.778041 4.221877 4.704570 2.804299 7.258742 5.428688 2.176272 5.486642 5.663896 1.094825 5.750040 5.928620 8.672787 5.952175 9.417171 4.759091 4.129689 5.230478 3.137090 2.599636 7.472678 7.688720 2.518517 3.077258 5.998917 1.768182 1.768909 0.000000 2.787472 2.862640 5.074439 5.837305 5.480291 4.925800 6.610194 4.746737 5.806397 6.134641 5.403432 5.307449 3.418330 6.648337 2.153066 3.857168 6.788516 1.081421 3.403603 6.438077 2.154215 5.705344 6.781587 5.799614 7.220271 5.391633 4.508318 4.952655 6.349287 6.926956 7.516277 4.938684 6.805067 7.809245 6.141150 0.000000 5.624548 2.878719 5.717889 4.729933 5.049965 4.896261 4.952469 4.683787 5.876003 5.082555 5.902350 5.512910 3.419407 6.650558 3.862897 2.152900 7.146549 3.404187 1.081940 5.066653 2.154555 4.815176 6.926712 4.350291 5.866201 6.632018 4.975245 5.982901 6.377579 6.221756 7.597557 2.466113 7.781851 7.868202 6.432675 4.299495 0.000000 6.107020 7.692025 4.538739 2.840621 2.130484 3.237295 2.152971 3.363745 5.097164 4.193026 6.380954 2.840374 4.091052 7.322438 5.281405 4.033282 8.655023 6.211862 5.172329 1.077816 6.146638 3.157211 5.503981 4.683178 4.382651 7.005387 6.289472 3.824680 2.741131 6.981404 7.616349 3.422254 9.161889 9.384816 8.632167 7.168878 5.514555 0.000000 5.955277 6.018912 6.489952 5.663878 3.135579 2.099126 2.154187 5.208728 7.510371 6.968407 8.287012 4.479054 4.772027 9.548423 5.085814 4.577214 10.486505 5.263453 4.761046 3.141731 5.101298 1.078743 8.263604 7.044236 7.648961 8.686369 7.735961 4.651476 5.187276 9.379285 10.157764 4.732718 10.841053 11.404662 10.105271 5.866548 5.051111 4.170088 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620438 0.2097017 0.1507250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2185.5516480741 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485345191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2187.1346495445 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490803435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.4674118292 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491034552 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.0287818612 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490161892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.1452818339 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489916650 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.3237145574 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490165602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.2012597711 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490117424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.1152827227 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490055176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.05D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.26D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 616 616 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73033917058 -1816.94768878619 -0.217349615614 -1817.23451606795 -0.286827281758 -1817.24676280429 -0.012246736338 -1817.25887184065 -0.012109036369 -1817.25930755019 -0.000435709537 -1817.25935447383 -0.000046923642 -1817.25935772118 -0.000003247346 -1817.25935796577 -0.000000244591 -1817.25935798855 -0.000000022784 -1817.25935799072 -0.000000002162 -1817.25935799101 -0.000000000293 -1817.25935799099 0.000000000014 -1817.25935799107 -0.000000000077 -1817.25935799 14 1.812065302011e+03 -8.709235922706e+03 2.863710537216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.40891837e+00 -6.17280036e-01 -9.13071539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004632662 0.001375095 0.015100001 0.006595802 -0.013662861 -0.001671375 -0.004707238 0.003589939 0.014822288 0.007699558 0.010696978 -0.009995875 -0.009921776 0.008193991 -0.000680150 0.002384848 -0.010737373 0.015388909 0.011232411 0.000856943 -0.010034187 0.010782257 -0.002873595 0.004874558 -0.011064185 -0.000306476 -0.006382837 -0.009356008 -0.002455190 -0.009152625 0.000007007 -0.002805450 0.001467551 -0.004777326 0.005291875 0.005871848 -0.000040762 -0.001258521 -0.001458887 -0.001417212 0.001136532 -0.002136129 0.001951737 -0.001939446 -0.005460998 0.000611365 0.002070688 -0.004987255 -0.002112135 -0.002605763 -0.000235115 0.000048404 -0.003909464 0.003450176 0.001597974 0.000182158 -0.004799219 -0.008638510 0.011286478 -0.008569004 -0.003323807 0.006685858 0.001172107 0.016704689 -0.008511358 0.000986467 0.001028554 0.000287353 0.000619355 0.001076285 -0.000133303 0.001459706 0.000614609 0.001152885 0.000384081 -0.000054304 0.000823633 0.001456269 0.001616291 0.000364222 -0.000089372 -0.000854715 -0.001821394 -0.000394790 -0.001235107 -0.000796292 -0.001955915 0.000996158 0.000277527 -0.001095242 -0.001036129 0.001459276 0.000650565 -0.000913221 0.001635120 0.000650718 -0.000646734 -0.000140115 0.002397807 -0.001909549 -0.000052901 -0.001659974 0.001845108 -0.001604001 -0.000447739 0.000012423 -0.000278478 0.000439939 0.000607069 -0.000780255 -0.000668310 -0.001230808 -0.000357466 0.000545959 0.000459638 -0.000336848 0.000136692 0.016704689 0.005255011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26419581328 -1817.26419785018 -0.000002036891 -1817.26419786168 -0.000000011507 -1817.26419787169 -0.000000010005 -1817.26419787260 -0.000000000917 -1817.26419787271 -0.000000000107 -1817.26419787271 0.000000000001 -1817.26419787286 -0.000000000146 -1817.26419787277 0.000000000087 -1817.26419787 9 1.811340527111e+03 -8.654429334857e+03 2.836751619376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82637.700S Wed Sep 8 08:51:41 2021 2.47282897e+00 -7.23731455e-01 -9.69854452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2641979 1.939E-9 7.744E-6 -2.6135463,1.2705618,1.3429846,-7.4721412,6.205117,0.0736357 C01 [X(C15H17Cl2N3O2)] -2.4335074 0.5260834 -1.1749749 0.000005684 -0.000008922 -0.000014005 -0.000007299 0.000018231 0.000009142 -0.000014192 0.000003965 -0.000000968 -0.000004422 -0.000009963 -0.000005531 0.000011134 0.000005810 -0.000003404 -0.000009263 0.000003396 -0.000026098 -0.000013460 -0.000002811 0.000020829 -0.000002227 0.000012284 0.000002682 0.000013901 -0.000012463 0.000010895 0.000011734 0.000008129 -0.000002897 -0.000008726 0.000001941 -0.000001985 -0.000001120 0.000013132 -0.000021597 0.000007656 0.000001939 -0.000003860 -0.000002407 -0.000005105 0.000003098 0.000003998 0.000000023 0.000003976 -0.000000189 0.000000554 0.000010819 -0.000002889 -0.000003074 -0.000003071 -0.000001237 0.000011484 0.000001154 -0.000000249 -0.000007990 0.000012370 0.000004853 -0.000032353 0.000007568 0.000001145 0.000000171 0.000000100 -0.000003957 0.000016060 -0.000005850 0.000004807 -0.000001038 -0.000002435 0.000002971 -0.000000491 0.000003978 0.000005460 -0.000002662 0.000000577 0.000000588 0.000000666 -0.000003009 -0.000003550 0.000007254 0.000001341 0.000000143 -0.000003003 -0.000010940 -0.000001586 -0.000000606 0.000001145 -0.000000601 -0.000004058 0.000004694 0.000004002 -0.000005947 -0.000001651 0.000000840 -0.000003671 0.000000341 0.000003230 0.000001786 -0.000003773 0.000003787 -0.000004107 0.000006356 -0.000003787 0.000003917 0.000004058 -0.000000497 0.000001296 0.000003376 -0.000001584 -0.000002869 0.000006305 -0.000001719 -0.000003195 -0.000003476 -0.000000975 0.000002290 -0.000000254 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization propiconazole_RR CONF4 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7651 1.7619 1.4143 1.4567 1.4168 1.4411 1.3636 1.4541 1.3446 1.3204 1.3265 1.3631 1.5367 1.5399 1.5421 1.5218 1.0921 1.094 1.0881 1.5324 1.0949 1.0958 1.0868 1.0891 1.3997 1.3982 1.5297 1.0961 1.0963 1.3926 1.3899 1.0816 1.0948 1.0939 1.0948 1.3885 1.0814 1.3883 1.0819 1.0778 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.2315 105.8583 121.7456 109.4591 128.1252 102.6238 102.6796 104.9758 107.7137 112.8263 108.0846 110.8175 112.0619 103.3356 110.9677 106.0404 114.3976 111.1296 110.4503 104.1614 110.0357 107.6506 111.4569 113.5634 109.7441 112.4995 108.3632 108.7898 109.5813 110.1608 107.2929 111.7892 108.1004 109.3183 110.0355 108.0929 109.4842 123.9045 118.8765 117.1419 112.2175 109.7285 109.1308 109.4081 109.7309 106.4586 122.2299 115.7823 121.9681 122.3252 118.6461 119.0286 110.9816 111.3488 110.95 107.8541 107.707 107.8421 118.6126 120.4626 120.9225 118.4323 120.6375 120.9302 110.3826 122.7823 126.8307 118.9041 119.5978 121.4967 114.8442 121.7524 123.4021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 31.0285 146.0379 -89.751 -12.1859 110.87 -129.1626 -37.9463 -152.6974 84.1491 29.5236 -90.0528 150.384 172.2438 0.9119 -96.4712 24.783 143.8892 73.1218 -165.624 -46.5178 -1.1045 179.6127 -171.7281 8.9892 -0.451 179.1425 0.7669 -179.9865 -0.1807 -179.7667 175.6888 55.5616 -63.9529 -71.3772 168.4957 48.9811 51.0173 -69.1099 171.3756 -47.9811 135.3081 -165.367 17.9222 73.8069 -102.9039 -10.5237 108.0853 -127.3448 -131.2765 -12.6675 111.9024 102.8078 -138.5832 -14.0134 175.5931 54.2802 -62.0647 -67.9806 170.7066 54.3617 58.2889 -63.0239 -179.3688 -179.5425 58.6004 -57.6938 -58.9276 179.2153 62.9211 58.8925 -62.9645 -179.2587 -0.2008 -178.5207 176.5626 -1.7573 178.3761 -1.6054 1.4436 -178.5379 59.6214 179.7839 -60.0902 -178.339 -58.1765 61.9495 -61.8843 58.2782 178.4042 -177.5473 1.8947 0.8743 -179.6837 -0.2529 179.7858 179.7286 -0.2328 179.9796 0.4027 0.5403 -179.0367 179.7206 -0.7053 -0.3182 179.2559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00128 0.00230 0.00291 0.00390 0.00411 0.00473 0.00796 0.00892 0.01181 0.01626 0.01740 0.01813 0.02098 0.02387 0.02391 0.02511 0.02731 0.02984 0.03465 0.03525 0.03670 0.03691 0.03778 0.03880 0.03918 0.04228 0.04490 0.04531 0.04739 0.04932 0.05090 0.05248 0.05737 0.06077 0.06823 0.06912 0.07227 0.07240 0.08141 0.08570 0.09281 0.09949 0.10604 0.10960 0.11030 0.11315 0.11860 0.11896 0.12004 0.12008 0.12333 0.12427 0.13629 0.13758 0.14077 0.15185 0.15386 0.15739 0.17405 0.17640 0.18199 0.19355 0.20103 0.20762 0.21746 0.22235 0.22488 0.23209 0.23916 0.24122 0.24490 0.25274 0.25309 0.26195 0.27710 0.28929 0.29161 0.29315 0.30320 0.31259 0.32143 0.32288 0.32557 0.32832 0.33009 0.33139 0.33263 0.33475 0.33805 0.34046 0.34270 0.34681 0.35207 0.35398 0.36198 0.36369 0.36456 0.36951 0.37200 0.37597 0.38289 0.39084 0.39923 0.41995 0.42928 0.45314 0.46451 0.48952 0.50434 0.53129 0.55039 Angle between quadratic step and forces= 75.75 degrees. 1 2 0.00050495 0.00000016 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33561 3.32955 2.67260 2.75280 2.67739 2.72334 2.57679 2.74785 2.54091 2.49521 2.50667 2.57580 2.90390 2.91007 2.91423 2.87587 2.06373 2.06733 2.05623 2.89574 2.06909 2.07082 2.05375 2.05810 2.64502 2.64219 2.89067 2.07133 2.07172 2.63158 2.62648 2.04389 2.06895 2.06710 2.06892 2.62389 2.04359 2.62353 2.04457 2.03678 2.03853 1.88900 1.84758 2.12486 1.91042 2.23621 1.79112 1.79210 1.83217 1.87996 1.96919 1.88643 1.93413 1.95585 1.80355 1.93675 1.85075 1.99661 1.93958 1.92772 1.81796 1.92049 1.87886 1.94529 1.98205 1.91540 1.96349 1.89130 1.89874 1.91255 1.92267 1.87261 1.95109 1.88671 1.90796 1.92048 1.88658 1.91086 2.16254 2.07479 2.04451 1.95856 1.91512 1.90469 1.90953 1.91517 1.85805 2.13331 2.02078 2.12875 2.13498 2.07077 2.07744 1.93700 1.94340 1.93644 1.88241 1.87984 1.88220 2.07018 2.10247 2.11050 2.06703 2.10552 2.11063 1.92654 2.14295 2.21361 2.07527 2.08738 2.12052 2.00441 2.12498 2.15377 0.54155 2.54884 -1.56645 -0.21268 1.93505 -2.25431 -0.66229 -2.66507 1.46868 0.51528 -1.57172 2.62470 3.00622 0.01592 -1.68374 0.43254 2.51134 1.27622 -2.89068 -0.81189 -0.01928 3.13483 -2.99722 0.15689 -0.00787 3.12663 0.01338 -3.14136 -0.00315 -3.13752 3.06635 0.96973 -1.11619 -1.24577 2.94080 0.85488 0.89042 -1.20619 2.99107 -0.83743 2.36157 -2.88620 0.31280 1.28817 -1.79601 -0.18367 1.88644 -2.22259 -2.29121 -0.22109 1.95306 1.79433 -2.41873 -0.24458 3.06468 0.94737 -1.08323 -1.18649 2.97939 0.94879 1.01733 -1.09997 -3.13058 -3.13361 1.02277 -1.00695 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0.85482 0.89007 -1.20633 2.99091 -0.83730 2.36178 -2.88611 0.31297 1.28834 -1.79577 -0.18384 1.88624 -2.22275 -2.29144 -0.22135 1.95284 1.79412 -2.41897 -0.24478 3.06475 0.94740 -1.08318 -1.18637 2.97947 0.94889 1.01741 -1.09994 -3.13052 -3.13367 1.02272 -1.00700 -1.02849 3.12789 1.09818 1.02785 -1.09895 -3.12867 -0.00337 -3.11569 3.08166 -0.03066 3.11318 -0.02810 0.02520 -3.11609 1.04054 3.13777 -1.04880 -3.11266 -1.01543 1.08118 -1.08014 1.01709 3.11370 -3.09884 0.03305 0.01526 -3.13604 -0.00443 3.13782 3.13686 -0.00408 3.14123 0.00702 0.00939 -3.12482 3.13673 -0.01229 -0.00552 3.12864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.003402 0.000505 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.717718e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.1152827227 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490055176 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382894 0.000000 3.035727 6.815988 0.000000 4.585762 6.702970 2.245694 0.000000 4.300539 6.520137 3.680981 2.967661 0.000000 4.202404 5.909378 4.521802 4.085952 1.363577 0.000000 6.171704 6.794109 5.640135 4.258635 2.193134 2.261363 0.000000 3.207276 6.099188 1.414282 1.416813 2.476816 3.357357 4.282902 0.000000 4.162570 7.208680 1.456719 2.354253 4.739415 5.679086 6.442101 2.326225 0.000000 4.957336 6.967160 2.352987 1.441128 4.359416 5.393802 5.633702 2.280371 1.542143 0.000000 4.155333 6.804104 2.454512 3.577121 5.811832 6.531225 7.476456 3.340049 1.521843 2.575473 0.000000 3.504751 6.813481 2.384126 2.391739 1.454100 2.461751 3.603191 1.536675 3.589011 3.589945 4.719917 0.000000 2.776698 4.560679 2.461992 2.435072 2.912664 3.225475 4.332452 1.539942 3.162276 3.024321 3.570571 2.551561 0.000000 5.661425 7.701303 3.822174 4.490005 7.079875 7.881204 8.577051 4.626675 2.539476 3.165782 1.532360 6.042775 4.866493 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4.524953 5.528927 4.337339 5.554439 5.328802 5.334465 5.104667 2.798801 6.377805 2.391469 2.386749 6.689382 1.388502 1.388311 5.499068 0.000000 5.415168 6.100344 5.564724 4.662561 2.095188 1.320410 1.363052 4.264139 6.567501 6.010606 7.447517 3.491372 4.036676 8.695096 4.553392 3.944632 9.719124 4.984401 4.421546 2.100280 4.912748 0.000000 4.878078 8.293997 2.047883 2.976244 5.317855 6.366153 7.069831 3.087212 1.092081 2.187474 2.161022 4.066815 4.158559 2.779843 4.867314 4.978294 4.201363 6.085487 6.177546 5.841412 6.633284 7.274474 0.000000 5.125521 6.279008 3.022012 2.086607 4.800570 5.661475 5.845083 2.787467 2.193005 1.093983 2.610310 4.227146 2.963175 3.016505 4.059142 2.878599 4.196561 4.848085 3.901506 4.937589 4.760412 6.177558 3.014425 0.000000 5.975190 7.942114 3.173269 2.052261 4.982497 6.137706 6.088878 3.169790 2.214456 1.088111 3.276711 4.259839 4.060592 3.470964 5.249887 4.208358 4.939599 6.282218 5.430260 4.964333 6.336208 6.655162 2.383616 1.784670 0.000000 3.854262 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4.142815 4.229393 7.004493 7.853411 8.271115 4.661394 2.775551 2.820415 2.164144 6.125013 4.865183 1.096101 5.523364 5.031675 2.157695 6.210836 5.776323 7.293649 6.305985 8.523733 3.107338 2.460268 2.964479 3.067089 2.521205 6.632902 6.279006 0.000000 6.207304 8.727486 4.083626 4.847103 7.484400 8.395143 9.064047 5.054333 2.759313 3.523861 2.156646 6.341911 5.567711 1.096305 6.057015 6.109964 2.161968 6.933428 6.984440 7.947871 7.338582 9.246654 2.549116 3.655272 3.579033 2.503093 3.067835 6.683846 6.330963 1.756199 0.000000 4.911404 4.864401 3.865622 2.342108 3.353607 3.851209 3.734112 2.690351 3.996377 2.956330 4.561733 3.594342 2.138850 5.396034 3.368276 1.081579 6.363042 3.857324 2.135522 3.270805 3.365743 4.005112 4.925782 2.565719 3.669750 5.390066 3.981686 4.364122 4.236207 4.942756 6.119206 0.000000 6.033260 8.095760 5.129742 6.335442 8.554975 9.148568 10.195265 6.106221 4.215256 5.164029 2.801125 7.449001 6.074249 2.176682 6.030315 6.649853 1.094843 6.531196 7.120867 9.238508 7.045801 10.085288 4.416686 4.944019 5.608065 2.586658 3.137950 7.523233 7.736850 3.074412 2.523506 7.010007 0.000000 7.283403 8.579792 5.926287 6.571885 9.144049 9.845236 10.541449 6.706419 4.712869 5.217566 3.496778 8.158044 6.692395 2.180531 6.929337 6.961720 1.093860 7.375044 7.411949 9.600997 7.591822 10.623609 4.883937 4.826754 5.416069 3.779023 3.790519 8.444788 8.379287 2.499953 2.505614 7.104843 1.769059 0.000000 5.989228 6.862060 5.172762 5.868138 8.130232 8.645605 9.487058 5.778041 4.221877 4.704570 2.804299 7.258742 5.428688 2.176272 5.486642 5.663896 1.094825 5.750040 5.928620 8.672787 5.952175 9.417171 4.759091 4.129689 5.230478 3.137090 2.599636 7.472678 7.688720 2.518517 3.077258 5.998917 1.768182 1.768909 0.000000 2.787472 2.862640 5.074439 5.837305 5.480291 4.925800 6.610194 4.746737 5.806397 6.134641 5.403432 5.307449 3.418330 6.648337 2.153066 3.857168 6.788516 1.081421 3.403603 6.438077 2.154215 5.705344 6.781587 5.799614 7.220271 5.391633 4.508318 4.952655 6.349287 6.926956 7.516277 4.938684 6.805067 7.809245 6.141150 0.000000 5.624548 2.878719 5.717889 4.729933 5.049965 4.896261 4.952469 4.683787 5.876003 5.082555 5.902350 5.512910 3.419407 6.650558 3.862897 2.152900 7.146549 3.404187 1.081940 5.066653 2.154555 4.815176 6.926712 4.350291 5.866201 6.632018 4.975245 5.982901 6.377579 6.221756 7.597557 2.466113 7.781851 7.868202 6.432675 4.299495 0.000000 6.107020 7.692025 4.538739 2.840621 2.130484 3.237295 2.152971 3.363745 5.097164 4.193026 6.380954 2.840374 4.091052 7.322438 5.281405 4.033282 8.655023 6.211862 5.172329 1.077816 6.146638 3.157211 5.503981 4.683178 4.382651 7.005387 6.289472 3.824680 2.741131 6.981404 7.616349 3.422254 9.161889 9.384816 8.632167 7.168878 5.514555 0.000000 5.955277 6.018912 6.489952 5.663878 3.135579 2.099126 2.154187 5.208728 7.510371 6.968407 8.287012 4.479054 4.772027 9.548423 5.085814 4.577214 10.486505 5.263453 4.761046 3.141731 5.101298 1.078743 8.263604 7.044236 7.648961 8.686369 7.735961 4.651476 5.187276 9.379285 10.157764 4.732718 10.841053 11.404662 10.105271 5.866548 5.051111 4.170088 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620438 0.2097017 0.1507250 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.05D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.26D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 616 616 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26419787289 -1817.26419787 1 1.811340527043e+03 -8.654429335193e+03 2.836751619780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.13D+02 6.01D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.31D+01 1.13D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.62D-01 4.32D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.39D-03 2.89D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.05D-06 1.92D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 9.08D-09 1.00D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.39D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.64D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.416 -35.726 330.023 24.568 5.261 320.785 290.094 -41.211 345.286 31.034 7.320 354.283 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100400.100S Wed Sep 8 10:02:09 2021 2.47282886e+00 -7.23731160e-01 -9.69854477e-01 2.87415680e+02 -3.57255061e+01 3.30023492e+02 2.45681045e+01 5.26140580e+00 3.20784877e+02 -7.9390 0.0009 0.0010 0.0015 1.7810 7.2395 20.0814 26.9093 36.3355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000003195 -0.000003477 -0.000000974 0.000002291 -0.000000255 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF4/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.1152827227 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490055176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382894 0.000000 3.035727 6.815988 0.000000 4.585762 6.702970 2.245694 0.000000 4.300539 6.520137 3.680981 2.967661 0.000000 4.202404 5.909378 4.521802 4.085952 1.363577 0.000000 6.171704 6.794109 5.640135 4.258635 2.193134 2.261363 0.000000 3.207276 6.099188 1.414282 1.416813 2.476816 3.357357 4.282902 0.000000 4.162570 7.208680 1.456719 2.354253 4.739415 5.679086 6.442101 2.326225 0.000000 4.957336 6.967160 2.352987 1.441128 4.359416 5.393802 5.633702 2.280371 1.542143 0.000000 4.155333 6.804104 2.454512 3.577121 5.811832 6.531225 7.476456 3.340049 1.521843 2.575473 0.000000 3.504751 6.813481 2.384126 2.391739 1.454100 2.461751 3.603191 1.536675 3.589011 3.589945 4.719917 0.000000 2.776698 4.560679 2.461992 2.435072 2.912664 3.225475 4.332452 1.539942 3.162276 3.024321 3.570571 2.551561 0.000000 5.661425 7.701303 3.822174 4.490005 7.079875 7.881204 8.577051 4.626675 2.539476 3.165782 1.532360 6.042775 4.866493 0.000000 1.765129 4.011927 3.042143 3.749227 3.704621 3.594707 5.193471 2.595224 3.897685 4.173352 3.911018 3.294352 1.399685 5.307525 0.000000 4.044795 4.014206 3.620216 2.749289 3.351107 3.575420 4.044428 2.530995 3.953275 3.294038 4.289334 3.478967 1.398186 5.305218 2.387385 0.000000 6.194671 7.752861 4.994917 5.824166 8.242448 8.888483 9.722116 5.798321 3.900918 4.558126 2.541788 7.237381 5.735755 1.529676 5.891037 6.117115 0.000000 2.682019 2.719786 4.383036 4.862824 4.669859 4.254082 5.751879 3.876067 5.062681 5.206885 4.810247 4.549891 2.441788 6.053772 1.392571 2.775784 6.370676 0.000000 4.543046 2.729114 4.808938 4.129501 4.386642 4.233127 4.718808 3.832435 5.108404 4.524048 5.131095 4.684741 2.442320 6.056521 2.780989 1.389871 6.589226 2.422720 0.000000 5.537149 6.995568 4.521556 3.126523 1.344590 2.211070 1.326474 3.229137 5.302730 4.550529 6.463001 2.517240 3.668775 7.555080 4.695174 3.648129 8.790361 5.532281 4.658632 0.000000 3.983131 1.761920 5.093462 4.991798 4.939147 4.524953 5.528927 4.337339 5.554439 5.328802 5.334465 5.104667 2.798801 6.377805 2.391469 2.386749 6.689382 1.388502 1.388311 5.499068 0.000000 5.415168 6.100344 5.564724 4.662561 2.095188 1.320410 1.363052 4.264139 6.567501 6.010606 7.447517 3.491372 4.036676 8.695096 4.553392 3.944632 9.719124 4.984401 4.421546 2.100280 4.912748 0.000000 4.878078 8.293997 2.047883 2.976244 5.317855 6.366153 7.069831 3.087212 1.092081 2.187474 2.161022 4.066815 4.158559 2.779843 4.867314 4.978294 4.201363 6.085487 6.177546 5.841412 6.633284 7.274474 0.000000 5.125521 6.279008 3.022012 2.086607 4.800570 5.661475 5.845083 2.787467 2.193005 1.093983 2.610310 4.227146 2.963175 3.016505 4.059142 2.878599 4.196561 4.848085 3.901506 4.937589 4.760412 6.177558 3.014425 0.000000 5.975190 7.942114 3.173269 2.052261 4.982497 6.137706 6.088878 3.169790 2.214456 1.088111 3.276711 4.259839 4.060592 3.470964 5.249887 4.208358 4.939599 6.282218 5.430260 4.964333 6.336208 6.655162 2.383616 1.784670 0.000000 3.854262 7.172237 2.642440 4.309212 6.193403 6.829729 8.036106 3.788884 2.136525 3.493108 1.094915 4.978376 4.040747 2.161382 4.068498 4.980407 2.775011 4.984551 5.767243 7.011280 5.745611 7.872139 2.493451 3.658762 4.179853 0.000000 3.764117 5.734196 2.710271 3.580433 5.579255 6.125206 7.106400 3.219956 2.142698 2.767671 1.095829 4.674946 2.968041 2.169438 3.188898 3.548994 2.784009 3.889168 4.198910 6.237358 4.323884 6.983362 3.055732 2.450623 3.660210 1.764369 0.000000 2.853087 6.833737 2.602721 3.326925 2.068210 2.555917 4.238937 2.164911 4.011486 4.350137 4.950274 1.086799 2.868356 6.387735 3.133798 4.011698 7.460109 4.382469 5.054321 3.343213 5.186693 3.801075 4.462780 4.949596 5.100077 4.983113 4.890011 0.000000 4.347746 7.855043 2.641195 2.532467 2.085268 3.276701 4.006154 2.141729 3.673017 3.670570 5.009070 1.089099 3.471158 6.209018 4.296887 4.322604 7.525051 5.593843 5.611280 2.769919 6.129461 4.154593 3.869750 4.511521 4.092773 5.262374 5.179532 1.776756 0.000000 6.168140 7.606516 4.142815 4.229393 7.004493 7.853411 8.271115 4.661394 2.775551 2.820415 2.164144 6.125013 4.865183 1.096101 5.523364 5.031675 2.157695 6.210836 5.776323 7.293649 6.305985 8.523733 3.107338 2.460268 2.964479 3.067089 2.521205 6.632902 6.279006 0.000000 6.207304 8.727486 4.083626 4.847103 7.484400 8.395143 9.064047 5.054333 2.759313 3.523861 2.156646 6.341911 5.567711 1.096305 6.057015 6.109964 2.161968 6.933428 6.984440 7.947871 7.338582 9.246654 2.549116 3.655272 3.579033 2.503093 3.067835 6.683846 6.330963 1.756199 0.000000 4.911404 4.864401 3.865622 2.342108 3.353607 3.851209 3.734112 2.690351 3.996377 2.956330 4.561733 3.594342 2.138850 5.396034 3.368276 1.081579 6.363042 3.857324 2.135522 3.270805 3.365743 4.005112 4.925782 2.565719 3.669750 5.390066 3.981686 4.364122 4.236207 4.942756 6.119206 0.000000 6.033260 8.095760 5.129742 6.335442 8.554975 9.148568 10.195265 6.106221 4.215256 5.164029 2.801125 7.449001 6.074249 2.176682 6.030315 6.649853 1.094843 6.531196 7.120867 9.238508 7.045801 10.085288 4.416686 4.944019 5.608065 2.586658 3.137950 7.523233 7.736850 3.074412 2.523506 7.010007 0.000000 7.283403 8.579792 5.926287 6.571885 9.144049 9.845236 10.541449 6.706419 4.712869 5.217566 3.496778 8.158044 6.692395 2.180531 6.929337 6.961720 1.093860 7.375044 7.411949 9.600997 7.591822 10.623609 4.883937 4.826754 5.416069 3.779023 3.790519 8.444788 8.379287 2.499953 2.505614 7.104843 1.769059 0.000000 5.989228 6.862060 5.172762 5.868138 8.130232 8.645605 9.487058 5.778041 4.221877 4.704570 2.804299 7.258742 5.428688 2.176272 5.486642 5.663896 1.094825 5.750040 5.928620 8.672787 5.952175 9.417171 4.759091 4.129689 5.230478 3.137090 2.599636 7.472678 7.688720 2.518517 3.077258 5.998917 1.768182 1.768909 0.000000 2.787472 2.862640 5.074439 5.837305 5.480291 4.925800 6.610194 4.746737 5.806397 6.134641 5.403432 5.307449 3.418330 6.648337 2.153066 3.857168 6.788516 1.081421 3.403603 6.438077 2.154215 5.705344 6.781587 5.799614 7.220271 5.391633 4.508318 4.952655 6.349287 6.926956 7.516277 4.938684 6.805067 7.809245 6.141150 0.000000 5.624548 2.878719 5.717889 4.729933 5.049965 4.896261 4.952469 4.683787 5.876003 5.082555 5.902350 5.512910 3.419407 6.650558 3.862897 2.152900 7.146549 3.404187 1.081940 5.066653 2.154555 4.815176 6.926712 4.350291 5.866201 6.632018 4.975245 5.982901 6.377579 6.221756 7.597557 2.466113 7.781851 7.868202 6.432675 4.299495 0.000000 6.107020 7.692025 4.538739 2.840621 2.130484 3.237295 2.152971 3.363745 5.097164 4.193026 6.380954 2.840374 4.091052 7.322438 5.281405 4.033282 8.655023 6.211862 5.172329 1.077816 6.146638 3.157211 5.503981 4.683178 4.382651 7.005387 6.289472 3.824680 2.741131 6.981404 7.616349 3.422254 9.161889 9.384816 8.632167 7.168878 5.514555 0.000000 5.955277 6.018912 6.489952 5.663878 3.135579 2.099126 2.154187 5.208728 7.510371 6.968407 8.287012 4.479054 4.772027 9.548423 5.085814 4.577214 10.486505 5.263453 4.761046 3.141731 5.101298 1.078743 8.263604 7.044236 7.648961 8.686369 7.735961 4.651476 5.187276 9.379285 10.157764 4.732718 10.841053 11.404662 10.105271 5.866548 5.051111 4.170088 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620438 0.2097017 0.1507250 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.05D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.26D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 616 616 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26419787283 -1817.26419787 1 1.811340527218e+03 -8.654429335851e+03 2.836751620263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1173.300S Wed Sep 8 10:03:02 2021 GINC-DEPAZ13 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2641979 RMSD=2.984e-09 Dipole=-2.4335075,0.5260838,-1.1749749 Quadrupole=-2.6135457,1.2705614,1.3429843,-7.4721401,6.2051161,0.0736352 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.4974778147 -0.5751950251 2.6452263686 0 1.8863205252 -4.1770410655 -0.5672125139 0 -1.7436622175 1.4401065864 0.7475377991 0 -0.6806367361 1.9871142718 -1.1534889949 0 1.8266652205 2.2693531096 0.4088144931 0 2.7728193392 1.4607425678 0.9658460888 0 3.5525478875 2.3991281457 -0.938154779 0 -0.4760886216 1.4037312837 0.1213378747 0 -2.7652485613 1.3227694047 -0.2842680524 0 -1.9752581881 1.5307420708 -1.5922693539 0 -3.4835414528 -0.0155598423 -0.1897384099 0 0.4659499887 2.3188728934 0.9191159441 0 0.0826814306 -0.0248783111 -0.0138369602 0 -4.6382489164 -0.1332868082 -1.1901966658 0 0.111089686 -0.9543552442 1.0322905166 0 0.6594981377 -0.4123034297 -1.2271422255 0 -5.3626370176 -1.4762190583 -1.0820158294 0 0.6538763495 -2.2269050831 0.873373584 0 1.2151461076 -1.6720185265 -1.4171827902 0 2.3070648515 2.8040220402 -0.7275248896 0 1.197004369 -2.5691363483 -0.3578160538 0 3.7844465917 1.5789482068 0.1255363479 0 -3.4641708604 2.1439650767 -0.1116820085 0 -1.8734703587 0.5958751908 -2.1512517608 0 -2.3954661749 2.3003673708 -2.2365430362 0 -3.8677588879 -0.1296187923 0.829185877 0 -2.7567311227 -0.8187236235 -0.3556143262 0 0.485287656 2.0147698444 1.9623227344 0 0.0901773353 3.3383894502 0.844833424 0 -4.2583750148 -0.0054993934 -2.2103940477 0 -5.3475346961 0.6847517984 -1.0181193009 0 0.6724050383 0.2957738116 -2.0446215214 0 -5.7786818049 -1.6175634598 -0.0792148119 0 -6.1858375219 -1.5435386102 -1.799189919 0 -4.6776973619 -2.3074063547 -1.2785557828 0 0.6585227768 -2.9277353609 1.6969552876 0 1.6514604196 -1.9442919039 -2.3690708167 0 1.732147559 3.4739132944 -1.3459116955 0 4.7189735465 1.0646230414 0.2862104019 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF4/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2189.1152827227 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490055176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382894 0.000000 3.035727 6.815988 0.000000 4.585762 6.702970 2.245694 0.000000 4.300539 6.520137 3.680981 2.967661 0.000000 4.202404 5.909378 4.521802 4.085952 1.363577 0.000000 6.171704 6.794109 5.640135 4.258635 2.193134 2.261363 0.000000 3.207276 6.099188 1.414282 1.416813 2.476816 3.357357 4.282902 0.000000 4.162570 7.208680 1.456719 2.354253 4.739415 5.679086 6.442101 2.326225 0.000000 4.957336 6.967160 2.352987 1.441128 4.359416 5.393802 5.633702 2.280371 1.542143 0.000000 4.155333 6.804104 2.454512 3.577121 5.811832 6.531225 7.476456 3.340049 1.521843 2.575473 0.000000 3.504751 6.813481 2.384126 2.391739 1.454100 2.461751 3.603191 1.536675 3.589011 3.589945 4.719917 0.000000 2.776698 4.560679 2.461992 2.435072 2.912664 3.225475 4.332452 1.539942 3.162276 3.024321 3.570571 2.551561 0.000000 5.661425 7.701303 3.822174 4.490005 7.079875 7.881204 8.577051 4.626675 2.539476 3.165782 1.532360 6.042775 4.866493 0.000000 1.765129 4.011927 3.042143 3.749227 3.704621 3.594707 5.193471 2.595224 3.897685 4.173352 3.911018 3.294352 1.399685 5.307525 0.000000 4.044795 4.014206 3.620216 2.749289 3.351107 3.575420 4.044428 2.530995 3.953275 3.294038 4.289334 3.478967 1.398186 5.305218 2.387385 0.000000 6.194671 7.752861 4.994917 5.824166 8.242448 8.888483 9.722116 5.798321 3.900918 4.558126 2.541788 7.237381 5.735755 1.529676 5.891037 6.117115 0.000000 2.682019 2.719786 4.383036 4.862824 4.669859 4.254082 5.751879 3.876067 5.062681 5.206885 4.810247 4.549891 2.441788 6.053772 1.392571 2.775784 6.370676 0.000000 4.543046 2.729114 4.808938 4.129501 4.386642 4.233127 4.718808 3.832435 5.108404 4.524048 5.131095 4.684741 2.442320 6.056521 2.780989 1.389871 6.589226 2.422720 0.000000 5.537149 6.995568 4.521556 3.126523 1.344590 2.211070 1.326474 3.229137 5.302730 4.550529 6.463001 2.517240 3.668775 7.555080 4.695174 3.648129 8.790361 5.532281 4.658632 0.000000 3.983131 1.761920 5.093462 4.991798 4.939147 4.524953 5.528927 4.337339 5.554439 5.328802 5.334465 5.104667 2.798801 6.377805 2.391469 2.386749 6.689382 1.388502 1.388311 5.499068 0.000000 5.415168 6.100344 5.564724 4.662561 2.095188 1.320410 1.363052 4.264139 6.567501 6.010606 7.447517 3.491372 4.036676 8.695096 4.553392 3.944632 9.719124 4.984401 4.421546 2.100280 4.912748 0.000000 4.878078 8.293997 2.047883 2.976244 5.317855 6.366153 7.069831 3.087212 1.092081 2.187474 2.161022 4.066815 4.158559 2.779843 4.867314 4.978294 4.201363 6.085487 6.177546 5.841412 6.633284 7.274474 0.000000 5.125521 6.279008 3.022012 2.086607 4.800570 5.661475 5.845083 2.787467 2.193005 1.093983 2.610310 4.227146 2.963175 3.016505 4.059142 2.878599 4.196561 4.848085 3.901506 4.937589 4.760412 6.177558 3.014425 0.000000 5.975190 7.942114 3.173269 2.052261 4.982497 6.137706 6.088878 3.169790 2.214456 1.088111 3.276711 4.259839 4.060592 3.470964 5.249887 4.208358 4.939599 6.282218 5.430260 4.964333 6.336208 6.655162 2.383616 1.784670 0.000000 3.854262 7.172237 2.642440 4.309212 6.193403 6.829729 8.036106 3.788884 2.136525 3.493108 1.094915 4.978376 4.040747 2.161382 4.068498 4.980407 2.775011 4.984551 5.767243 7.011280 5.745611 7.872139 2.493451 3.658762 4.179853 0.000000 3.764117 5.734196 2.710271 3.580433 5.579255 6.125206 7.106400 3.219956 2.142698 2.767671 1.095829 4.674946 2.968041 2.169438 3.188898 3.548994 2.784009 3.889168 4.198910 6.237358 4.323884 6.983362 3.055732 2.450623 3.660210 1.764369 0.000000 2.853087 6.833737 2.602721 3.326925 2.068210 2.555917 4.238937 2.164911 4.011486 4.350137 4.950274 1.086799 2.868356 6.387735 3.133798 4.011698 7.460109 4.382469 5.054321 3.343213 5.186693 3.801075 4.462780 4.949596 5.100077 4.983113 4.890011 0.000000 4.347746 7.855043 2.641195 2.532467 2.085268 3.276701 4.006154 2.141729 3.673017 3.670570 5.009070 1.089099 3.471158 6.209018 4.296887 4.322604 7.525051 5.593843 5.611280 2.769919 6.129461 4.154593 3.869750 4.511521 4.092773 5.262374 5.179532 1.776756 0.000000 6.168140 7.606516 4.142815 4.229393 7.004493 7.853411 8.271115 4.661394 2.775551 2.820415 2.164144 6.125013 4.865183 1.096101 5.523364 5.031675 2.157695 6.210836 5.776323 7.293649 6.305985 8.523733 3.107338 2.460268 2.964479 3.067089 2.521205 6.632902 6.279006 0.000000 6.207304 8.727486 4.083626 4.847103 7.484400 8.395143 9.064047 5.054333 2.759313 3.523861 2.156646 6.341911 5.567711 1.096305 6.057015 6.109964 2.161968 6.933428 6.984440 7.947871 7.338582 9.246654 2.549116 3.655272 3.579033 2.503093 3.067835 6.683846 6.330963 1.756199 0.000000 4.911404 4.864401 3.865622 2.342108 3.353607 3.851209 3.734112 2.690351 3.996377 2.956330 4.561733 3.594342 2.138850 5.396034 3.368276 1.081579 6.363042 3.857324 2.135522 3.270805 3.365743 4.005112 4.925782 2.565719 3.669750 5.390066 3.981686 4.364122 4.236207 4.942756 6.119206 0.000000 6.033260 8.095760 5.129742 6.335442 8.554975 9.148568 10.195265 6.106221 4.215256 5.164029 2.801125 7.449001 6.074249 2.176682 6.030315 6.649853 1.094843 6.531196 7.120867 9.238508 7.045801 10.085288 4.416686 4.944019 5.608065 2.586658 3.137950 7.523233 7.736850 3.074412 2.523506 7.010007 0.000000 7.283403 8.579792 5.926287 6.571885 9.144049 9.845236 10.541449 6.706419 4.712869 5.217566 3.496778 8.158044 6.692395 2.180531 6.929337 6.961720 1.093860 7.375044 7.411949 9.600997 7.591822 10.623609 4.883937 4.826754 5.416069 3.779023 3.790519 8.444788 8.379287 2.499953 2.505614 7.104843 1.769059 0.000000 5.989228 6.862060 5.172762 5.868138 8.130232 8.645605 9.487058 5.778041 4.221877 4.704570 2.804299 7.258742 5.428688 2.176272 5.486642 5.663896 1.094825 5.750040 5.928620 8.672787 5.952175 9.417171 4.759091 4.129689 5.230478 3.137090 2.599636 7.472678 7.688720 2.518517 3.077258 5.998917 1.768182 1.768909 0.000000 2.787472 2.862640 5.074439 5.837305 5.480291 4.925800 6.610194 4.746737 5.806397 6.134641 5.403432 5.307449 3.418330 6.648337 2.153066 3.857168 6.788516 1.081421 3.403603 6.438077 2.154215 5.705344 6.781587 5.799614 7.220271 5.391633 4.508318 4.952655 6.349287 6.926956 7.516277 4.938684 6.805067 7.809245 6.141150 0.000000 5.624548 2.878719 5.717889 4.729933 5.049965 4.896261 4.952469 4.683787 5.876003 5.082555 5.902350 5.512910 3.419407 6.650558 3.862897 2.152900 7.146549 3.404187 1.081940 5.066653 2.154555 4.815176 6.926712 4.350291 5.866201 6.632018 4.975245 5.982901 6.377579 6.221756 7.597557 2.466113 7.781851 7.868202 6.432675 4.299495 0.000000 6.107020 7.692025 4.538739 2.840621 2.130484 3.237295 2.152971 3.363745 5.097164 4.193026 6.380954 2.840374 4.091052 7.322438 5.281405 4.033282 8.655023 6.211862 5.172329 1.077816 6.146638 3.157211 5.503981 4.683178 4.382651 7.005387 6.289472 3.824680 2.741131 6.981404 7.616349 3.422254 9.161889 9.384816 8.632167 7.168878 5.514555 0.000000 5.955277 6.018912 6.489952 5.663878 3.135579 2.099126 2.154187 5.208728 7.510371 6.968407 8.287012 4.479054 4.772027 9.548423 5.085814 4.577214 10.486505 5.263453 4.761046 3.141731 5.101298 1.078743 8.263604 7.044236 7.648961 8.686369 7.735961 4.651476 5.187276 9.379285 10.157764 4.732718 10.841053 11.404662 10.105271 5.866548 5.051111 4.170088 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620438 0.2097017 0.1507250 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.05D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.26D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 616 616 617 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26419787283 -1817.26419787 1 1.811340527218e+03 -8.654429335851e+03 2.836751620263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0023 247.85 0.0020 0.000 88 90 -0.41955 89 90 -0.13380 89 91 0.53250 -1817.08036501 2 Singlet-A 5.4670 226.79 0.1083 0.000 88 91 0.27398 89 90 0.61567 89 91 0.11356 3 Singlet-A 5.5641 222.83 0.0084 0.000 86 90 -0.13906 87 90 0.64703 88 90 0.22016 4 Singlet-A 5.6886 217.95 0.0119 0.000 87 91 0.63475 88 91 0.26413 5 Singlet-A 5.7492 215.65 0.0049 0.000 89 92 -0.32522 89 93 0.60240 6 Singlet-A 5.8375 212.39 0.0512 0.000 86 90 0.56333 87 90 0.18786 87 91 0.15109 88 90 -0.21185 88 91 -0.13907 89 91 -0.17973 7 Singlet-A 5.9155 209.59 0.0457 0.000 86 90 0.14066 86 91 0.52430 87 91 0.16583 88 90 0.18556 88 91 -0.28090 89 90 0.10374 89 91 0.19920 8 Singlet-A 5.9871 207.08 0.0155 0.000 89 92 0.60984 89 93 0.33171 9 Singlet-A 6.0115 206.25 0.0304 0.000 86 90 0.12754 88 92 -0.29209 88 93 0.57763 10 Singlet-A 6.1060 203.05 0.1573 0.000 85 90 0.51945 86 90 -0.21530 86 91 0.17785 88 90 -0.23808 88 93 0.10856 89 91 -0.18346 PT42922.600S Wed Sep 8 10:33:01 2021 GINC-DEPAZ13 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2641979 RMSD=2.719e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.4974778147 -0.5751950251 2.6452263686 0 1.8863205252 -4.1770410655 -0.5672125139 0 -1.7436622175 1.4401065864 0.7475377991 0 -0.6806367361 1.9871142718 -1.1534889949 0 1.8266652205 2.2693531096 0.4088144931 0 2.7728193392 1.4607425678 0.9658460888 0 3.5525478875 2.3991281457 -0.938154779 0 -0.4760886216 1.4037312837 0.1213378747 0 -2.7652485613 1.3227694047 -0.2842680524 0 -1.9752581881 1.5307420708 -1.5922693539 0 -3.4835414528 -0.0155598423 -0.1897384099 0 0.4659499887 2.3188728934 0.9191159441 0 0.0826814306 -0.0248783111 -0.0138369602 0 -4.6382489164 -0.1332868082 -1.1901966658 0 0.111089686 -0.9543552442 1.0322905166 0 0.6594981377 -0.4123034297 -1.2271422255 0 -5.3626370176 -1.4762190583 -1.0820158294 0 0.6538763495 -2.2269050831 0.873373584 0 1.2151461076 -1.6720185265 -1.4171827902 0 2.3070648515 2.8040220402 -0.7275248896 0 1.197004369 -2.5691363483 -0.3578160538 0 3.7844465917 1.5789482068 0.1255363479 0 -3.4641708604 2.1439650767 -0.1116820085 0 -1.8734703587 0.5958751908 -2.1512517608 0 -2.3954661749 2.3003673708 -2.2365430362 0 -3.8677588879 -0.1296187923 0.829185877 0 -2.7567311227 -0.8187236235 -0.3556143262 0 0.485287656 2.0147698444 1.9623227344 0 0.0901773353 3.3383894502 0.844833424 0 -4.2583750148 -0.0054993934 -2.2103940477 0 -5.3475346961 0.6847517984 -1.0181193009 0 0.6724050383 0.2957738116 -2.0446215214 0 -5.7786818049 -1.6175634598 -0.0792148119 0 -6.1858375219 -1.5435386102 -1.799189919 0 -4.6776973619 -2.3074063547 -1.2785557828 0 0.6585227768 -2.9277353609 1.6969552876 0 1.6514604196 -1.9442919039 -2.3690708167 0 1.732147559 3.4739132944 -1.3459116955 0 4.7189735465 1.0646230414 0.2862104019 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF4/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2189.1152827227 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490055176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382894 0.000000 3.035727 6.815988 0.000000 4.585762 6.702970 2.245694 0.000000 4.300539 6.520137 3.680981 2.967661 0.000000 4.202404 5.909378 4.521802 4.085952 1.363577 0.000000 6.171704 6.794109 5.640135 4.258635 2.193134 2.261363 0.000000 3.207276 6.099188 1.414282 1.416813 2.476816 3.357357 4.282902 0.000000 4.162570 7.208680 1.456719 2.354253 4.739415 5.679086 6.442101 2.326225 0.000000 4.957336 6.967160 2.352987 1.441128 4.359416 5.393802 5.633702 2.280371 1.542143 0.000000 4.155333 6.804104 2.454512 3.577121 5.811832 6.531225 7.476456 3.340049 1.521843 2.575473 0.000000 3.504751 6.813481 2.384126 2.391739 1.454100 2.461751 3.603191 1.536675 3.589011 3.589945 4.719917 0.000000 2.776698 4.560679 2.461992 2.435072 2.912664 3.225475 4.332452 1.539942 3.162276 3.024321 3.570571 2.551561 0.000000 5.661425 7.701303 3.822174 4.490005 7.079875 7.881204 8.577051 4.626675 2.539476 3.165782 1.532360 6.042775 4.866493 0.000000 1.765129 4.011927 3.042143 3.749227 3.704621 3.594707 5.193471 2.595224 3.897685 4.173352 3.911018 3.294352 1.399685 5.307525 0.000000 4.044795 4.014206 3.620216 2.749289 3.351107 3.575420 4.044428 2.530995 3.953275 3.294038 4.289334 3.478967 1.398186 5.305218 2.387385 0.000000 6.194671 7.752861 4.994917 5.824166 8.242448 8.888483 9.722116 5.798321 3.900918 4.558126 2.541788 7.237381 5.735755 1.529676 5.891037 6.117115 0.000000 2.682019 2.719786 4.383036 4.862824 4.669859 4.254082 5.751879 3.876067 5.062681 5.206885 4.810247 4.549891 2.441788 6.053772 1.392571 2.775784 6.370676 0.000000 4.543046 2.729114 4.808938 4.129501 4.386642 4.233127 4.718808 3.832435 5.108404 4.524048 5.131095 4.684741 2.442320 6.056521 2.780989 1.389871 6.589226 2.422720 0.000000 5.537149 6.995568 4.521556 3.126523 1.344590 2.211070 1.326474 3.229137 5.302730 4.550529 6.463001 2.517240 3.668775 7.555080 4.695174 3.648129 8.790361 5.532281 4.658632 0.000000 3.983131 1.761920 5.093462 4.991798 4.939147 4.524953 5.528927 4.337339 5.554439 5.328802 5.334465 5.104667 2.798801 6.377805 2.391469 2.386749 6.689382 1.388502 1.388311 5.499068 0.000000 5.415168 6.100344 5.564724 4.662561 2.095188 1.320410 1.363052 4.264139 6.567501 6.010606 7.447517 3.491372 4.036676 8.695096 4.553392 3.944632 9.719124 4.984401 4.421546 2.100280 4.912748 0.000000 4.878078 8.293997 2.047883 2.976244 5.317855 6.366153 7.069831 3.087212 1.092081 2.187474 2.161022 4.066815 4.158559 2.779843 4.867314 4.978294 4.201363 6.085487 6.177546 5.841412 6.633284 7.274474 0.000000 5.125521 6.279008 3.022012 2.086607 4.800570 5.661475 5.845083 2.787467 2.193005 1.093983 2.610310 4.227146 2.963175 3.016505 4.059142 2.878599 4.196561 4.848085 3.901506 4.937589 4.760412 6.177558 3.014425 0.000000 5.975190 7.942114 3.173269 2.052261 4.982497 6.137706 6.088878 3.169790 2.214456 1.088111 3.276711 4.259839 4.060592 3.470964 5.249887 4.208358 4.939599 6.282218 5.430260 4.964333 6.336208 6.655162 2.383616 1.784670 0.000000 3.854262 7.172237 2.642440 4.309212 6.193403 6.829729 8.036106 3.788884 2.136525 3.493108 1.094915 4.978376 4.040747 2.161382 4.068498 4.980407 2.775011 4.984551 5.767243 7.011280 5.745611 7.872139 2.493451 3.658762 4.179853 0.000000 3.764117 5.734196 2.710271 3.580433 5.579255 6.125206 7.106400 3.219956 2.142698 2.767671 1.095829 4.674946 2.968041 2.169438 3.188898 3.548994 2.784009 3.889168 4.198910 6.237358 4.323884 6.983362 3.055732 2.450623 3.660210 1.764369 0.000000 2.853087 6.833737 2.602721 3.326925 2.068210 2.555917 4.238937 2.164911 4.011486 4.350137 4.950274 1.086799 2.868356 6.387735 3.133798 4.011698 7.460109 4.382469 5.054321 3.343213 5.186693 3.801075 4.462780 4.949596 5.100077 4.983113 4.890011 0.000000 4.347746 7.855043 2.641195 2.532467 2.085268 3.276701 4.006154 2.141729 3.673017 3.670570 5.009070 1.089099 3.471158 6.209018 4.296887 4.322604 7.525051 5.593843 5.611280 2.769919 6.129461 4.154593 3.869750 4.511521 4.092773 5.262374 5.179532 1.776756 0.000000 6.168140 7.606516 4.142815 4.229393 7.004493 7.853411 8.271115 4.661394 2.775551 2.820415 2.164144 6.125013 4.865183 1.096101 5.523364 5.031675 2.157695 6.210836 5.776323 7.293649 6.305985 8.523733 3.107338 2.460268 2.964479 3.067089 2.521205 6.632902 6.279006 0.000000 6.207304 8.727486 4.083626 4.847103 7.484400 8.395143 9.064047 5.054333 2.759313 3.523861 2.156646 6.341911 5.567711 1.096305 6.057015 6.109964 2.161968 6.933428 6.984440 7.947871 7.338582 9.246654 2.549116 3.655272 3.579033 2.503093 3.067835 6.683846 6.330963 1.756199 0.000000 4.911404 4.864401 3.865622 2.342108 3.353607 3.851209 3.734112 2.690351 3.996377 2.956330 4.561733 3.594342 2.138850 5.396034 3.368276 1.081579 6.363042 3.857324 2.135522 3.270805 3.365743 4.005112 4.925782 2.565719 3.669750 5.390066 3.981686 4.364122 4.236207 4.942756 6.119206 0.000000 6.033260 8.095760 5.129742 6.335442 8.554975 9.148568 10.195265 6.106221 4.215256 5.164029 2.801125 7.449001 6.074249 2.176682 6.030315 6.649853 1.094843 6.531196 7.120867 9.238508 7.045801 10.085288 4.416686 4.944019 5.608065 2.586658 3.137950 7.523233 7.736850 3.074412 2.523506 7.010007 0.000000 7.283403 8.579792 5.926287 6.571885 9.144049 9.845236 10.541449 6.706419 4.712869 5.217566 3.496778 8.158044 6.692395 2.180531 6.929337 6.961720 1.093860 7.375044 7.411949 9.600997 7.591822 10.623609 4.883937 4.826754 5.416069 3.779023 3.790519 8.444788 8.379287 2.499953 2.505614 7.104843 1.769059 0.000000 5.989228 6.862060 5.172762 5.868138 8.130232 8.645605 9.487058 5.778041 4.221877 4.704570 2.804299 7.258742 5.428688 2.176272 5.486642 5.663896 1.094825 5.750040 5.928620 8.672787 5.952175 9.417171 4.759091 4.129689 5.230478 3.137090 2.599636 7.472678 7.688720 2.518517 3.077258 5.998917 1.768182 1.768909 0.000000 2.787472 2.862640 5.074439 5.837305 5.480291 4.925800 6.610194 4.746737 5.806397 6.134641 5.403432 5.307449 3.418330 6.648337 2.153066 3.857168 6.788516 1.081421 3.403603 6.438077 2.154215 5.705344 6.781587 5.799614 7.220271 5.391633 4.508318 4.952655 6.349287 6.926956 7.516277 4.938684 6.805067 7.809245 6.141150 0.000000 5.624548 2.878719 5.717889 4.729933 5.049965 4.896261 4.952469 4.683787 5.876003 5.082555 5.902350 5.512910 3.419407 6.650558 3.862897 2.152900 7.146549 3.404187 1.081940 5.066653 2.154555 4.815176 6.926712 4.350291 5.866201 6.632018 4.975245 5.982901 6.377579 6.221756 7.597557 2.466113 7.781851 7.868202 6.432675 4.299495 0.000000 6.107020 7.692025 4.538739 2.840621 2.130484 3.237295 2.152971 3.363745 5.097164 4.193026 6.380954 2.840374 4.091052 7.322438 5.281405 4.033282 8.655023 6.211862 5.172329 1.077816 6.146638 3.157211 5.503981 4.683178 4.382651 7.005387 6.289472 3.824680 2.741131 6.981404 7.616349 3.422254 9.161889 9.384816 8.632167 7.168878 5.514555 0.000000 5.955277 6.018912 6.489952 5.663878 3.135579 2.099126 2.154187 5.208728 7.510371 6.968407 8.287012 4.479054 4.772027 9.548423 5.085814 4.577214 10.486505 5.263453 4.761046 3.141731 5.101298 1.078743 8.263604 7.044236 7.648961 8.686369 7.735961 4.651476 5.187276 9.379285 10.157764 4.732718 10.841053 11.404662 10.105271 5.866548 5.051111 4.170088 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2620438 0.2097017 0.1507250 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.15D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.87D-07 NBFU= 1023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1133 1133 1134 1135 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26872456471 -1817.33429427141 -0.065569706701 -1817.33422311156 0.000071159844 -1817.33475055069 -0.000527439125 -1817.33478496703 -0.000034416339 -1817.33478911398 -0.000004146950 -1817.33478965899 -0.000000545010 -1817.33478969774 -0.000000038757 -1817.33478970305 -0.000000005301 -1817.33478970320 -0.000000000153 -1817.33478970362 -0.000000000423 -1817.33478970322 0.000000000399 -1817.33478970309 0.000000000130 -1817.33478970 13 1.811027712435e+03 -8.654555335221e+03 2.837119842585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT43918.100S Wed Sep 8 11:03:36 2021 GINC-DEPAZ13 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3347897 RMSD=1.523e-09 Dipole=-2.401032,0.5588572,-1.144268 Quadrupole=-2.6551579,1.2887492,1.3664087,-7.3065502,6.0100648,0.0917517 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.4974778147 -0.5751950251 2.6452263686 0 1.8863205252 -4.1770410655 -0.5672125139 0 -1.7436622175 1.4401065864 0.7475377991 0 -0.6806367361 1.9871142718 -1.1534889949 0 1.8266652205 2.2693531096 0.4088144931 0 2.7728193392 1.4607425678 0.9658460888 0 3.5525478875 2.3991281457 -0.938154779 0 -0.4760886216 1.4037312837 0.1213378747 0 -2.7652485613 1.3227694047 -0.2842680524 0 -1.9752581881 1.5307420708 -1.5922693539 0 -3.4835414528 -0.0155598423 -0.1897384099 0 0.4659499887 2.3188728934 0.9191159441 0 0.0826814306 -0.0248783111 -0.0138369602 0 -4.6382489164 -0.1332868082 -1.1901966658 0 0.111089686 -0.9543552442 1.0322905166 0 0.6594981377 -0.4123034297 -1.2271422255 0 -5.3626370176 -1.4762190583 -1.0820158294 0 0.6538763495 -2.2269050831 0.873373584 0 1.2151461076 -1.6720185265 -1.4171827902 0 2.3070648515 2.8040220402 -0.7275248896 0 1.197004369 -2.5691363483 -0.3578160538 0 3.7844465917 1.5789482068 0.1255363479 0 -3.4641708604 2.1439650767 -0.1116820085 0 -1.8734703587 0.5958751908 -2.1512517608 0 -2.3954661749 2.3003673708 -2.2365430362 0 -3.8677588879 -0.1296187923 0.829185877 0 -2.7567311227 -0.8187236235 -0.3556143262 0 0.485287656 2.0147698444 1.9623227344 0 0.0901773353 3.3383894502 0.844833424 0 -4.2583750148 -0.0054993934 -2.2103940477 0 -5.3475346961 0.6847517984 -1.0181193009 0 0.6724050383 0.2957738116 -2.0446215214 0 -5.7786818049 -1.6175634598 -0.0792148119 0 -6.1858375219 -1.5435386102 -1.799189919 0 -4.6776973619 -2.3074063547 -1.2785557828 0 0.6585227768 -2.9277353609 1.6969552876 0 1.6514604196 -1.9442919039 -2.3690708167 0 1.732147559 3.4739132944 -1.3459116955 0 4.7189735465 1.0646230414 0.2862104019